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Re: [ESPResSo-users] continue an interrupted simulation which used pepti
Re: [ESPResSo-users] continue an interrupted simulation which used peptideB
Thu, 28 Feb 2013 14:42:48 +0100
On Feb 28, 2013, at 2:35 PM, pdam bright <address@hidden> wrote:
> Dear all,
> I am using peptideB to simulate a peptide. But my computer has been shut down
> and I have to run it from the beginning. Is there any way to continue the
> simulation from where it has been interrupted using the last VMD file?
In principle this might be possible, but surely is not intended that way. A
good method for continue simulations is using the blockfile format to regularly
store the necessary particle data (and other parameters) and write the
simulation script in two variants: One for the initial setup and one that
allows to continue the simulation from the data stored in a block file.
We do not support "checkpointing" in the sense that you can have an
automatically created file that contains everything necessary to continue
running. One reason is that this would include the necessity to store the full
state of the TCL interpreter.
If it is just one afternoon of computation, it is probably easier to re-run the
simulation :-). The particle positions can however be extracted from a vtf
file, if necessary, but that is manual work.
Cheers and good luck,